benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid

C36H51N3O4 — CID 142021412

IUPACbenzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
SMILESCC1CC1N(C(=O)OCc1ccccc1)C1CCN(C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H26N2O2.C18H25NO2/c1-14-12-17(14)20(16-8-10-19(2)11-9-16)18(21)22-13-15-6-4-3-5-7-15;20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14/h3-7,14,16-17H,8-13H2,1-2H3;1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21)/t;16?,17-/m.1/s1
InChIKeyCFPHYYCTOTZNMO-MKJRRNLJSA-N
MW589.82 g/mol
LogP6.64
Rot. Bonds8

About benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid

benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid (PubChem CID 142021412) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Namebenzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
PubChem CID142021412
Molecular FormulaC36H51N3O4
Molecular Weight589.82 g/mol
Exact Mass589.39
IUPAC Namebenzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
SMILESCC1CC1N(C(=O)OCc1ccccc1)C1CCN(C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H26N2O2.C18H25NO2/c1-14-12-17(14)20(16-8-10-19(2)11-9-16)18(21)22-13-15-6-4-3-5-7-15;20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14/h3-7,14,16-17H,8-13H2,1-2H3;1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21)/t;16?,17-/m.1/s1
InChIKeyCFPHYYCTOTZNMO-MKJRRNLJSA-N
XLogP6.64
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;2-phenylethyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
CID 142021472
benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
CID 142021413
2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;1-methyl-4-(2-methyl-3-phenylpropyl)piperidine
CID 142021396
4-(3-benzyl-1-methylpyrazol-5-yl)-1-methylpiperidine;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020933
2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;4-[3-(3,5-difluorophenyl)propyl]-1-methylpiperidine
CID 142021161
buta-1,3-diene;2-cyclopropyl-2-(3-phenylpyrrolidin-1-yl)acetic acid;1-methyl-4-(3-phenylpropyl)piperidine
CID 142021351
3-cyclohexyl-3-(3-phenylpyrrolidin-1-yl)prop-1-en-2-ol;4-(2,2-dimethyl-3-phenylpropyl)-1-methylpiperidine
CID 142021016
(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl-(2-methylcyclopropyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-[2-(4-nitrophenyl)ethoxycarbonyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-[(4-nitrophenyl)methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 158421209
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
CID 142021447
3-benzyl-1-(2-methylcyclopropyl)-1-(1-methylpiperidin-4-yl)urea
CID 142021467
(2R)-2-cyclohexyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetic acid;N,N'-diamino-4-[3-(4-hydroxy-1-methylpiperidin-4-yl)propyl]benzenecarboximidamide
CID 142021142

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The IUPAC name of benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid (CID 142021412) is benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid.
What is the SMILES notation for benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The canonical SMILES for benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid is CC1CC1N(C(=O)OCc1ccccc1)C1CCN(C)CC1.O=C(O)[C@@H](C1CCCCC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
The InChIKey is CFPHYYCTOTZNMO-MKJRRNLJSA-N. The full InChI is InChI=1S/C18H26N2O2.C18H25NO2/c1-14-12-17(14)20(16-8-10-19(2)11-9-16)18(21)22-13-15-6-4-3-5-7-15;20-18(21)17(15-9-5-2-6-10-15)19-12-11-16(13-19)14-7-3-1-4-8-14/h3-7,14,16-17H,8-13H2,1-2H3;1,3-4,7-8,15-17H,2,5-6,9-13H2,(H,20,21)/t;16?,17-/m.1/s1.
What are the key properties of benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid?
benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid has a molecular weight of 589.82 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate;(2R)-2-cyclohexyl-2-(3-phenylpyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 142021412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).